6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride

C24H24Cl2FN3O — CID 153366220

IUPAC6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride
SMILESCC(C1CCC(c2ccnc3ccc(F)cc23)CC1)n1[nH]c2cc(Cl)ccc2c1=O.Cl
InChIInChI=1S/C24H23ClFN3O.ClH/c1-14(29-24(30)20-8-6-17(25)12-23(20)28-29)15-2-4-16(5-3-15)19-10-11-27-22-9-7-18(26)13-21(19)22;/h6-16,28H,2-5H2,1H3;1H
InChIKeyWSDXGTQKTHXYSC-UHFFFAOYSA-N
MW460.38 g/mol
LogP6.63
Rot. Bonds3

About 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride

6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride (PubChem CID 153366220) has the molecular formula C24H24Cl2FN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride
PubChem CID153366220
Molecular FormulaC24H24Cl2FN3O
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride
SMILESCC(C1CCC(c2ccnc3ccc(F)cc23)CC1)n1[nH]c2cc(Cl)ccc2c1=O.Cl
InChIInChI=1S/C24H23ClFN3O.ClH/c1-14(29-24(30)20-8-6-17(25)12-23(20)28-29)15-2-4-16(5-3-15)19-10-11-27-22-9-7-18(26)13-21(19)22;/h6-16,28H,2-5H2,1H3;1H
InChIKeyWSDXGTQKTHXYSC-UHFFFAOYSA-N
XLogP6.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride?
The IUPAC name of 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride (CID 153366220) is 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride.
What is the SMILES notation for 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride?
The canonical SMILES for 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride is CC(C1CCC(c2ccnc3ccc(F)cc23)CC1)n1[nH]c2cc(Cl)ccc2c1=O.Cl.
What is the InChIKey of 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride?
The InChIKey is WSDXGTQKTHXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O.ClH/c1-14(29-24(30)20-8-6-17(25)12-23(20)28-29)15-2-4-16(5-3-15)19-10-11-27-22-9-7-18(26)13-21(19)22;/h6-16,28H,2-5H2,1H3;1H.
What are the key properties of 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride?
6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride has a molecular weight of 460.38 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-indazol-3-one;hydrochloride is sourced from PubChem (CID 153366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).